ethyl 2,2-difluoro-6-phenylhexanoate

C14H18F2O2 — CID 122366209

IUPACethyl 2,2-difluoro-6-phenylhexanoate
SMILESCCOC(=O)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C14H18F2O2/c1-2-18-13(17)14(15,16)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyDZRMDGNFXUFMOO-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2,2-difluoro-6-phenylhexanoate

ethyl 2,2-difluoro-6-phenylhexanoate (PubChem CID 122366209) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is ethyl 2,2-difluoro-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-6-phenylhexanoate
PubChem CID122366209
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Nameethyl 2,2-difluoro-6-phenylhexanoate
SMILESCCOC(=O)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C14H18F2O2/c1-2-18-13(17)14(15,16)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyDZRMDGNFXUFMOO-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2,2-difluoro-6-phenylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-6-phenylhexanoate?
The IUPAC name of ethyl 2,2-difluoro-6-phenylhexanoate (CID 122366209) is ethyl 2,2-difluoro-6-phenylhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-6-phenylhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-6-phenylhexanoate is CCOC(=O)C(F)(F)CCCCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-6-phenylhexanoate?
The InChIKey is DZRMDGNFXUFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-2-18-13(17)14(15,16)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2,2-difluoro-6-phenylhexanoate?
ethyl 2,2-difluoro-6-phenylhexanoate has a molecular weight of 256.29 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-6-phenylhexanoate is sourced from PubChem (CID 122366209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).